(2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

C21H25N3O7S — CID 118368868

About (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

(2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368868) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 118368868
• Molecular Formula: C21H25N3O7S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.14
• IUPAC Name: (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• SMILES: C[C@@](CCN1Cc2cc(C#CC#CC3(O)CCOCC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C21H25N3O7S/c1-20(18(25)22-28,32(2,29)30)7-10-23-15-17-13-16(14-24(17)19(23)26)5-3-4-6-21(27)8-11-31-12-9-21/h13-14,27-28H,7-12,15H2,1-2H3,(H,22,25)/t20-/m1/s1
• InChIKey: DKWPHAVHTGHGNV-HXUWFJFHSA-N
• XLogP: -0.13
• TPSA: 138.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118368868) is (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#CC#CC3(O)CCOCC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is DKWPHAVHTGHGNV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-20(18(25)22-28,32(2,29)30)7-10-23-15-17-13-16(14-24(17)19(23)26)5-3-4-6-21(27)8-11-31-12-9-21/h13-14,27-28H,7-12,15H2,1-2H3,(H,22,25)/t20-/m1/s1.

What are the key properties of (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

(2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 463.51 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).